Materials id 16956 / Na3Sc2(PO4)3 / Cc (9)

Phonon band structure

../../_images/mp-16956-band.png

Phonon DOS

../../_images/mp-16956-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16956-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    15.4118971699999996,     0.0000000000000000,     0.0111351000000000 ] # a
- [     0.0000000000000000,     8.9457250699999999,     0.0000000000000000 ] # b
- [    -5.0239992200000003,     0.0000000000000000,     7.6080592899999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.4173749700000000,  0.3602012800000000,  0.2618347700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4173749700000000,  0.6397987200000000,  0.7618347700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5748602300000000,  0.6517245699999999,  0.7440857200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5748602300000000,  0.3482754300000000,  0.2440857200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5578836200000000,  0.8170061000000000,  0.0623864000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5578836200000000,  0.1829939000000000,  0.5623864000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4444081800000000,  0.1841299000000000,  0.9375205500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4444081800000000,  0.8158701000000000,  0.4375205500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6160462100000000,  0.8662086200000000,  0.3793119300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6160462100000000,  0.1337913800000000,  0.8793119300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3872333600000000,  0.1277624100000000,  0.6243378300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3872333600000000,  0.8722375900000000,  0.1243378300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7475086000000000,  0.8209019700000000,  0.2957170900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7475086000000000,  0.1790980300000000,  0.7957170900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2560174700000000,  0.1861208400000000,  0.7023140400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2560174700000000,  0.8138791600000000,  0.2023140400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.6465166600000000,  0.0607934300000000,  0.2176588200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6465166600000000,  0.9392065700000000,  0.7176588200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3531946000000000,  0.9393778900000000,  0.7835621900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3531946000000000,  0.0606221100000000,  0.2835621900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9374522300000000,  0.0533909300000000,  0.0855052100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9374522300000000,  0.9466090700000001,  0.5855052100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0617045400000000,  0.9492678800000000,  0.9181382400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0617045400000000,  0.0507321200000000,  0.4181382400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9173749700000000,  0.8602012800000000,  0.2618347700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9173749700000000,  0.1397987200000000,  0.7618347700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0748602300000000,  0.1517245700000000,  0.7440857200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0748602300000000,  0.8482754300000001,  0.2440857200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0578836200000000,  0.3170061000000000,  0.0623864000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0578836200000000,  0.6829939000000000,  0.5623864000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9444081800000000,  0.6841299000000000,  0.9375205500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9444081800000000,  0.3158701000000000,  0.4375205500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1160462100000000,  0.3662086200000000,  0.3793119300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1160462100000000,  0.6337913800000000,  0.8793119300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8872333600000000,  0.6277624100000000,  0.6243378300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8872333600000000,  0.3722375900000000,  0.1243378300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2475086000000000,  0.3209019700000000,  0.2957170900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2475086000000000,  0.6790980300000000,  0.7957170900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7560174700000000,  0.6861208400000000,  0.7023140400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7560174700000000,  0.3138791600000000,  0.2023140400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1465166600000000,  0.5607934300000000,  0.2176588200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1465166600000000,  0.4392065700000000,  0.7176588200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8531946000000000,  0.4393778900000000,  0.7835621900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8531946000000000,  0.5606221100000000,  0.2835621900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4374522300000000,  0.5533909299999999,  0.0855052100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4374522300000000,  0.4466090700000000,  0.5855052100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5617045400000000,  0.4492678800000000,  0.9181382400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5617045400000000,  0.5507321200000000,  0.4181382400000000 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.1887612300000000,  0.8530146400000000,  0.5615701600000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.1887612300000000,  0.1469853600000000,  0.0615701600000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.4944157500000000,  0.1100822200000000,  0.2380683100000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.4944157500000000,  0.8899177800000000,  0.7380683099999999 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.8284571900000000,  0.0747506500000000,  0.3217107400000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.8284571900000000,  0.9252493500000000,  0.8217107400000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.6887612300000000,  0.3530146400000000,  0.5615701600000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.6887612300000000,  0.6469853600000000,  0.0615701600000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.9944157500000000,  0.6100822200000000,  0.2380683100000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.9944157500000000,  0.3899177800000000,  0.7380683099999999 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.3284571900000000,  0.5747506500000000,  0.3217107400000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.3284571900000000,  0.4252493500000000,  0.8217107400000000 ]
  mass: 22.989769
- symbol: P  # 61
  coordinates: [  0.6417081500000000,  0.8898922200000000,  0.2403126000000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.6417081500000000,  0.1101077800000000,  0.7403126000000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.3599972800000000,  0.1098088100000000,  0.7626328800000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.3599972800000000,  0.8901911900000000,  0.2626328800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.4976559400000000,  0.4549219100000000,  0.2504971800000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.4976559400000000,  0.5450780900000000,  0.7504971800000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.1417081500000000,  0.3898922200000000,  0.2403126000000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.1417081500000000,  0.6101077800000000,  0.7403126000000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.8599972800000000,  0.6098088100000000,  0.7626328800000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.8599972800000000,  0.3901911900000000,  0.2626328800000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.9976559400000000,  0.9549219100000000,  0.2504971800000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.9976559400000000,  0.0450780900000000,  0.7504971800000000 ]
  mass: 30.973762
- symbol: Sc # 73
  coordinates: [  0.6011828900000000,  0.2530322600000000,  0.0561586200000000 ]
  mass: 44.955912
- symbol: Sc # 74
  coordinates: [  0.6011828900000000,  0.7469677400000000,  0.5561586200000000 ]
  mass: 44.955912
- symbol: Sc # 75
  coordinates: [  0.4022208800000000,  0.7527164100000000,  0.9514766900000000 ]
  mass: 44.955912
- symbol: Sc # 76
  coordinates: [  0.4022208800000000,  0.2472835900000000,  0.4514766900000000 ]
  mass: 44.955912
- symbol: Sc # 77
  coordinates: [  0.1011828900000000,  0.7530322600000000,  0.0561586200000000 ]
  mass: 44.955912
- symbol: Sc # 78
  coordinates: [  0.1011828900000000,  0.2469677400000000,  0.5561586200000000 ]
  mass: 44.955912
- symbol: Sc # 79
  coordinates: [  0.9022208800000000,  0.2527164100000000,  0.9514766900000000 ]
  mass: 44.955912
- symbol: Sc # 80
  coordinates: [  0.9022208800000000,  0.7472835900000000,  0.4514766900000000 ]
  mass: 44.955912
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license